methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate

C29H33N3O5 — CID 156901651

IUPACmethyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cccc(NC(=O)Cc3ccc(CC(=O)OC)cc3)n2)C1
InChIInChI=1S/C29H33N3O5/c1-3-36-24-9-4-5-10-25(24)37-23-8-7-17-32(20-23)27-12-6-11-26(30-27)31-28(33)18-21-13-15-22(16-14-21)19-29(34)35-2/h4-6,9-16,23H,3,7-8,17-20H2,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyOLYTXOUVEWBMBX-HSZRJFAPSA-N
MW503.60 g/mol
LogP4.42
Rot. Bonds10

About methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate

methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate (PubChem CID 156901651) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
PubChem CID156901651
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Namemethyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2cccc(NC(=O)Cc3ccc(CC(=O)OC)cc3)n2)C1
InChIInChI=1S/C29H33N3O5/c1-3-36-24-9-4-5-10-25(24)37-23-8-7-17-32(20-23)27-12-6-11-26(30-27)31-28(33)18-21-13-15-22(16-14-21)19-29(34)35-2/h4-6,9-16,23H,3,7-8,17-20H2,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyOLYTXOUVEWBMBX-HSZRJFAPSA-N
XLogP4.42
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate (CID 156901651) is methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate is CCOc1ccccc1O[C@@H]1CCCN(c2cccc(NC(=O)Cc3ccc(CC(=O)OC)cc3)n2)C1.
What is the InChIKey of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?
The InChIKey is OLYTXOUVEWBMBX-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-3-36-24-9-4-5-10-25(24)37-23-8-7-17-32(20-23)27-12-6-11-26(30-27)31-28(33)18-21-13-15-22(16-14-21)19-29(34)35-2/h4-6,9-16,23H,3,7-8,17-20H2,1-2H3,(H,30,31,33)/t23-/m1/s1.
What are the key properties of methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate?
methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate has a molecular weight of 503.60 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-2-pyridinyl]amino]-2-oxoethyl]phenyl]acetate is sourced from PubChem (CID 156901651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).